Simultaneous untargeted and targeted metabolomics profiling of underivatized primary metabolites in sulfur-deficient barley by ultra-high performance liquid chromatography-quadrupole/time-of-flight mass spectrometry

Ghosson, Hikmat; Schwarzenberg, Adrián; Jamois, Frank; Yvin, Jean-Claude

doi:10.1186/s13007-018-0329-0

Plant Methods

Table 1 Retention times (RT), linearity ranges, LOD and LOQ of polar metabolites tested

From: Simultaneous untargeted and targeted metabolomics profiling of underivatized primary metabolites in sulfur-deficient barley by ultra-high performance liquid chromatography-quadrupole/time-of-flight mass spectrometry

Compound	Elemental composition	Ions detected	Measured m/z	RT (min)	Linearity range (ng mL⁻¹)	R²	LOD (ng mL⁻¹)	LOQ (ng mL⁻¹)
ESI−
Fumaric acid	C₄H₄O₄	[M − H]⁻	115.0037	1.10	200–10,000	0.9995	75	200
Succinic acid	C₄H₆O₄	[M − H]⁻	117.0193	1.80	500–10,000	0.9996	150	500
Aspartic acid	C₄H₇NO₄	[M − H]⁻	132.0302	0.80	250–5000	0.9966	15	50
Malic acid	C₄H₆O₅	[M − H]⁻	133.0142	1.10	100–5000	0.9975	15	50
Glutamic acid	C₅H₉NO₄	[M − H]⁻	146.0459	0.82	50–2500	0.9993	15	50
Phospho(enol)pyruvic acid	C₃H₅O₆P	[M − H]⁻	166.9751	1.25	1000–10,000	0.9999	200	500
Gallic acid	C₇H₆O₅	[M − H]⁻	169.0142	3.32	100–5000	0.9997	0.75	2.5
Cis-aconitic acid	C₆H₆O₆	[M − H]⁻	173.0092	3.06	250–5000	0.9969	75	250
Shikimic acid	C₇H₁₀O₅	[M − H]⁻	173.0455	1.18	100–2500	0.9998	4.5	15
Azelaic acid	C₉H₁₆O₄	[M − H]⁻	187.0976	6.09	10–1000	0.9998	0.5	1.5
Citric acid	C₆H₈O₇	[M − H]⁻	191.0197	1.63	50–1000	0.9969	5	20
Isocitric acid	C₆H₈O₇	[M − H]⁻	191.0197	1.16	50–1000	0.9983	5	20
Gluconic acid	C₆H₁₂O₇	[M − H]⁻	195.0510	0.88	50–1000	0.9968	4	15
Kaempferol	C₁₅H₁₀O₆	[M − H]⁻	285.0405	7.44	20–1000	0.9951	0.5	2
Chlorogenic acid	C₁₆H₁₈O₉	[M − H]⁻	353.0878	4.94	20–1000	0.9978	1.5	5
Trehalose 6-Phosphate	C₁₂H₂₃O₁₄P	[M − H]⁻	421.0753	1.01	50–1000	0.9955	0.5	1.5
ESI+
Proline	C₅H₉NO₂	[M + H]⁺	116.0706	0.77	2.5–125	0.9981	0.75	2.5
Isoleucine	C₆H₁₃NO₂	[M + H]⁺	132.1019	2.41	6.5–125	0.9984	2	6.5
Leucine	C₆H₁₃NO₂	[M + H]⁺	132.1019	2.58	6.5–125	0.9994	2	6.5
Asparagine	C₄H₈N₂O₃	[M + H]⁺	133.0608	0.85	20–100	0.9972	6	20
Glutamine	C₅H₁₀N₂O₃	[M + H]⁺	147.0764	0.64	10–50	0.9918	0.3	1
Lysine	C₆H₁₄N₂O₂	[M + H]⁺	147.1128	0.54	7.5–150	0.9987	2	7.5
O-Acetyl-serine	C₅H₉NO₄	[M + H]⁺	148.0604	0.74	10–100	0.9964	5	10
Methionine	C₅H₁₁NO₂S	[M + H]⁺	150.0583	1.41	15–150	0.9981	0.5	1.5
Histidine	C₆H₉N₃O₂	[M + H]⁺	156.0768	0.60	8–150	0.9982	0.5	1.5
Phenylalanine	C₉H₁₁NO₂	[M + H]⁺	166.0863	3.57	3–200	0.9990	0.15	0.5
Arginine	C₆H₁₄N₄O₂	[M + H]⁺	175.1190	0.60	9–200	0.9968	0.05	0.2
Tyrosine	C₉H₁₁NO₃	[M + H]⁺	182.0812	3.20	9–200	0.9986	0.5	2
Tryptophan	C₁₁H₁₂N₂O₂	[M + H]⁺	205.0972	3.61	2–100	0.9989	0.35	1.2
Thiamine	C₁₂H₁₇ClN₄OS	[M + H]⁺	265.1118	0.83	2–100	0.9999	0.5	2
Glutathione reduced	C₁₀H₁₇N₃O₆S	[M + H]⁺	308.0911	1.69	5–100	0.9996	0.15	0.5
S-adenosyl-methionine	C₁₅H₂₂N₆O₅S	[M + H]⁺	399.1445	0.74	10–100	0.9974	0.75	2.5
Glutathione oxidized	C₂₀H₃₂N₆O₁₂S₂	[M + H]⁺	613.1592	3.45	10–100	0.9974	0.5	1

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